Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -152.341930 |
Energy at 298.15K | |
HF Energy | -151.996074 |
Nuclear repulsion energy | 72.207214 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3123 | 3056 | ||||
2 | A1 | 1579 | 1545 | ||||
3 | A1 | 1200 | 1175 | ||||
4 | A1 | 1114 | 1090 | ||||
5 | A1 | 786 | 769 | ||||
6 | A2 | 3198 | 3130 | ||||
7 | A2 | 1201 | 1176 | ||||
8 | A2 | 991 | 970 | ||||
9 | B1 | 3217 | 3148 | ||||
10 | B1 | 1101 | 1078 | ||||
11 | B1 | 843 | 826 | ||||
12 | B2 | 3111 | 3045 | ||||
13 | B2 | 1564 | 1531 | ||||
14 | B2 | 1125 | 1101 | ||||
15 | B2 | 732 | 717 |
A | B | C |
---|---|---|
0.74618 | 0.71589 | 0.42928 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.926 |
C2 | 0.000 | 0.750 | -0.406 |
C3 | 0.000 | -0.750 | -0.406 |
H4 | 0.923 | 1.280 | -0.636 |
H5 | -0.923 | 1.280 | -0.636 |
H6 | -0.923 | -1.280 | -0.636 |
H7 | 0.923 | -1.280 | -0.636 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.5287 | 1.5287 | 2.2203 | 2.2203 | 2.2203 | 2.2203 | C2 | 1.5287 | 1.5005 | 1.0888 | 1.0888 | 2.2419 | 2.2419 | C3 | 1.5287 | 1.5005 | 2.2419 | 2.2419 | 1.0888 | 1.0888 | H4 | 2.2203 | 1.0888 | 2.2419 | 1.8462 | 3.1560 | 2.5597 | H5 | 2.2203 | 1.0888 | 2.2419 | 1.8462 | 2.5597 | 3.1560 | H6 | 2.2203 | 2.2419 | 1.0888 | 3.1560 | 2.5597 | 1.8462 | H7 | 2.2203 | 2.2419 | 1.0888 | 2.5597 | 3.1560 | 1.8462 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 60.607 | O1 | C2 | H4 | 115.008 | |
O1 | C2 | H5 | 115.008 | O1 | C3 | C2 | 60.607 | |
O1 | C3 | H6 | 115.008 | O1 | C3 | H7 | 115.008 | |
C2 | O1 | C3 | 58.785 | C2 | C3 | H6 | 119.104 | |
C2 | C3 | H7 | 119.104 | C3 | C2 | H4 | 119.104 | |
C3 | C2 | H5 | 119.104 | H4 | C2 | H5 | 115.951 | |
H6 | C3 | H7 | 115.951 |